4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride

C16H24ClN3O4S — CID 154897597

IUPAC4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)NCCCO)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H23N3O4S.ClH/c20-7-1-6-18-24(22,23)15-4-2-12(3-5-15)16(21)19-10-13-8-17-9-14(13)11-19;/h2-5,13-14,17-18,20H,1,6-11H2;1H/t13-,14+;
InChIKeyJWVNCHUQEISDPF-KAECKJJSSA-N
MW389.91 g/mol
LogP0.06
Rot. Bonds6

About 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride (PubChem CID 154897597) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
PubChem CID154897597
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)NCCCO)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H23N3O4S.ClH/c20-7-1-6-18-24(22,23)15-4-2-12(3-5-15)16(21)19-10-13-8-17-9-14(13)11-19;/h2-5,13-14,17-18,20H,1,6-11H2;1H/t13-,14+;
InChIKeyJWVNCHUQEISDPF-KAECKJJSSA-N
XLogP0.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
CID 154896291
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 120659862
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide;hydrochloride
CID 120657556
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 70716058
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
N-[3-(dimethylamino)propyl]-4-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109059596
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
N-[3-(dimethylamino)propyl]-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059405

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride (CID 154897597) is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)NCCCO)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride?
The InChIKey is JWVNCHUQEISDPF-KAECKJJSSA-N. The full InChI is InChI=1S/C16H23N3O4S.ClH/c20-7-1-6-18-24(22,23)15-4-2-12(3-5-15)16(21)19-10-13-8-17-9-14(13)11-19;/h2-5,13-14,17-18,20H,1,6-11H2;1H/t13-,14+;.
What are the key properties of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride?
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride has a molecular weight of 389.91 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 154897597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).